N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C16H12FN3O5 — CID 9072356

IUPACN-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(F)c1
InChIInChI=1S/C16H12FN3O5/c17-10-2-1-3-11(6-10)18-15(21)8-19-13-7-12(20(23)24)4-5-14(13)25-9-16(19)22/h1-7H,8-9H2,(H,18,21)
InChIKeyPPOYRJAYBWGFTO-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.10
Rot. Bonds4

About N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 9072356) has the molecular formula C16H12FN3O5 and a molecular weight of 345.29 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID9072356
Molecular FormulaC16H12FN3O5
Molecular Weight345.29 g/mol
Exact Mass345.08
IUPAC NameN-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(F)c1
InChIInChI=1S/C16H12FN3O5/c17-10-2-1-3-11(6-10)18-15(21)8-19-13-7-12(20(23)24)4-5-14(13)25-9-16(19)22/h1-7H,8-9H2,(H,18,21)
InChIKeyPPOYRJAYBWGFTO-UHFFFAOYSA-N
XLogP2.10
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30872901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 55783939
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36666966
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 9072356) is N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is PPOYRJAYBWGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O5/c17-10-2-1-3-11(6-10)18-15(21)8-19-13-7-12(20(23)24)4-5-14(13)25-9-16(19)22/h1-7H,8-9H2,(H,18,21).
What are the key properties of N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 345.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 9072356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).